Superconductivity at 22 K in Co-doped BaFe2As2 crystals

Here we report bulk superconductivity in BaFe1.8Co0.2As2 single crystals below Tc=22 K, as demonstrated by resistivity, magnetic susceptibility, and specific heat data. Hall data indicate that the dominant carriers are electrons, as expected from simple chemical reasoning. This is the first example of superconductivity induced by electron doping in this family of materials. In contrast with cuprates, the BaFe2As2 system appears to tolerate considerable disorder in the FeAs planes. First principles calculations for BaFe1.8Co0.2As2 indicate the interband scattering due to Co is weak.     

Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2

The ternary iron arsenide BaFe2As2 becomes superconducting by hole doping, which was achieved by partial substitution of the barium site with potassium. We have discovered bulk superconductivity at T{c}=38 K in (Ba1-xKx)Fe2As2 with x approximately 0.4. The parent compound BaFe2As2 crystallizes in the tetragonal ThCr2Si2-type structure, which consists of (FeAs);{delta-} iron arsenide layers separated by Ba2+ ions. BaFe2As2 is a poor metal and exhibits a spin density wave anomaly at 140 K. By substituting Ba2+ for K+ ions we have introduced holes in the (FeAs);{-} layers, which suppress the anomaly and induce superconductivity. The T{c} of 38 K in (Ba0.6K0.4)Fe2As2 is the highest in hole doped iron arsenide superconductors so far. Therefore, we were able to expand this class of superconductors by oxygen-free compounds with the ThCr2Si2-type structure.     

Review of nuclear magnetic resonance studies on iron-based superconductors

The newly discovered iron-based superconductors have triggered renewed enormous research interest in the condensed matter physics community. Nuclear magnetic resonance （NMR） is a low-energy local probe for studying strongly correlated electrons, and particularly important for high-Tc superconductors. In this paper, we review NMR studies on the structural transition, antiferromagnetic order, spin fluctuations, and superconducting properties of several iron-based high-Tc superconductors, including LaFeAsOl_xFx, LaFeAsOl_x, BaFe2As2, Bal_xKxFe2As2, Cao.23Nao.67Fe2As2, BaFe2（Asl_xPx）2, Ba（Fel_xRux）2As2, Ba（Fel_xCox）2As2, Lil＋xFeAs, LiFel_xCoxAs, NaFeAs, NaFel_xCoxAs, KyFe2_xSe2, and （T1,Rb）yFe2_xSe2.     

Ni2X2 (X = pnictide,chalcogenide, or B) based superconductors

We review the properties of Ni-based superconductors which contain Ni₂X₂ (X = As, P, Bi, Si, Ge, B) planes, a common structural element found also in the recently discovered FeAs superconductors. Strong evidence for the fully gapped nature of the superconducting state has come from field dependent thermal conductivity results on BaNi₂As₂. Coupled with the lack of magnetism, the majority of evidence suggests that the Ni-based compounds are conventional electron–phonon mediated superconductors. However, the increase in T_c in LaNiAsO with doping is anomalous, and mimics the behavior in LaFeAsO. Furthermore, comparisons of the properties of Ni- and Fe-based systems show many similarities, particularly with regards to structure–property relationships. This suggests a deeper connection between the physics of the FeAs superconductors and the related Ni-based systems which deserves further investigation.     

Structural and superconducting properties of LaFeAs_(1-x)Sb_xO_(1-y)F_y

We report the antimony(Sb) doping effect in a prototype system of iron-based superconductors LaFeAsO1-yFy(y=0,0.1,0.15).X-ray powder diffraction indicates that the lattice parameters increase with Sb content within the doping limit.Rietveld structural refinements show that,with the partial substitution of Sb for As,the thickness of the Fe2As2 layers increases significantly,whereas that of the La2O2 layers shrinks simultaneously.So a negative chemical pressure is indeed "applied" to the superconducting-active Fe2As2 layers,in contrast to the effect of positive chemical pressure by the phosphorus doping.Electrical resistance and magnetic susceptibility measurements indicate that,while the Sb doping hardly influences the SDW anomaly in LaFeAsO,it recovers SDW order for the optimally-doped sample of y=0.1.In the meantime,the superconducting transition temperature can be raised up to 30 K in LaFeAs1-xSbxO1-yFy with x=0.1 and y=0.15.The Sb doping effects are discussed in term of both J1-J2 model and Fermi Surface(FS) nesting scenario.     

First-principles study of light-element doping effects on iron-based superconductors

First-principles calculations are performed for hydrogen-doped iron-based superconductors, LaFeAsOH_x, which exhibits higher transition temperature than hydrogen-free LaFeAsO. We find that hydrogen atoms favor the positions near FeAs layers and induce FeAs₄ tetrahedrons to regular ones, which are considered to bring about higher transition temperature. However, hydrogen doping more than x ～ 0.25 breaks typical Fermi surface and therefore we estimate the optimal doping as x ～ 0.2.     

High energy pseudogap and its evolution with doping in Fe-based superconductors as revealed by optical spectroscopy

We report optical spectroscopic measurements on electron- and hole-doped BaFe2As2. We show that the compounds in the normal state are not simple metals. The optical conductivity spectra contain, in addition to the free carrier response at low frequency, a temperature-dependent gap-like suppression at fairly high energy scale near 0.6 eV. This suppression evolves with the As–Fe–As bond angle induced by electron or hole doping. Furthermore, the feature becomes much weaker in the Fe-chalcogenide compounds. We elaborate that the feature is mainly caused by the strong Hund's rule coupling effect between the itinerant electrons and localized electron moment arising from the multiple Fe 3d orbitals. The coupling strength changes with the environment of the Fe atom. Our experiments demonstrate the coexistence of itinerant and localized electrons in iron-based compounds, which would then lead to a more comprehensive picture of the metallic magnetism in the materials.     

Existence, character, and origin of surface-related bands in the high temperature iron pnictide superconductor BaFe(2-x)Co(x)As2

Low energy electron diffraction (LEED) experiments, LEED simulations, and finite slab density functional calculations are combined to study the cleavage surface of Co doped BaFe(2-x)Co(x)As2 (x = 0.1,0.17). We demonstrate that the energy dependence of the LEED data can only be understood from a terminating 1/2 Ba layer accompanied by distortions of the underlying As-Fe2-As block. As a result, surface-related Fe 3d states are present in the electronic structure, which we identify in angle resolved photoemission spectroscopy (ARPES) experiments. The close proximity of the surface-related states to the bulk bands inevitably leads to broadening of the ARPES signals, which excludes the use of the BaFe(2-x)Co(x)As2 system for accurate determination of self-energies using ARPES.     

Electronic correlations and unconventional spectral weight transfer in the high-temperature pnictide BaFe(2-x)Co(x)As(2) superconductor using infrared spectroscopy

We report an infrared optical study of the pnictide high-temperature superconductor BaFe(1.84)Co(0.16)As(2) and its parent compound BaFe(2)As(2). We demonstrate that electronic correlations are moderately strong and do not change across the spin-density wave transition or with doping. By examining the energy scale and direction of spectral weight transfer, we argue that Hund's coupling J is the primary mechanism that gives rise to correlations.     

Band structure of SrFeAsF and CaFeAsF—the base phases of a new group of oxygen-free FeAs superconductors

The results of ab initio FLAPW-GGA calculations of the band structure of the recently synthesized four-component fluorine arsenides SrFeAsF and CaFeAsF, which are the base phases of a new group of oxygen-free FeAs superconductors, are presented. The energy bands, electron state density distributions, effective atomic charges, Fermi surface topology, low-temperature electronic specific heat, and molar Pauli paramagnetic susceptibility have been determined for SrFeAsF and CaFeAsF and are compared to similar data for oxyarsenide LaFeAsO, which is the base phase of the family of the recently discovered high-temperature (T _c ～ 26–56 K) FeAs oxygen-containing superconductors.     

Effects of simultaneous carrier doping in the charge reservoir and conducting layers of superconducting CeO0.9F0.1Fe1−xCoxAs

Electron-doping of the semimetal (CeOFeAs) by either fluorine (max T_c ∼ 43 K) or cobalt (max T_c ∼ 11 K) leads to superconductivity. Here we show the effect of transition metal (Co) substitution at the iron site on the superconducting properties of CeO_0.9F_0.1FeAs (T_c ∼ 38 K) to understand the interplay of charge carriers in both the rare earth-oxygen and Fe–As layers. Simultaneous doping of equivalent number of charge carriers in both layers leads to a T_c of 9.8 K which is lower than the T_c obtained when either the conducting layer (FeAs) or charge reservoir layer (CeO) is individually doped. This suggests a clear interplay between the two layers to control the superconductivity. Resistivity upturn and negative magnetoresistance are observed with Co doping that is interpreted in the gamut of Kondo effect. Hall coefficient and thermoelectric power indicate increased carrier concentration with cobalt doping in CeO_0.9F_0.1FeAs. The rf penetration depth both for CeO_0.9F_0.1Fe_0.95Co_0.05As and CeO_0.9F_0.1FeAs show an exponential temperature dependence with gap values of ∼1.6 and 1.9 meV respectively.     

Potassium doping effect on the lattice softening and electronic structure of Ba(1-x)K(x)Fe(2)As(2) probed by X-ray absorption spectroscopy

Ba(1-x)K(x)Fe(2)As(2) superconducting samples (x = 0, 0.2, 0.4, 0.5) were synthesized by the solid-state reaction method. In this contribution the doping effect of potassium on the lattice dynamics in this newly discovered Ba(1-x)K(x)Fe(2)As(2) superconductor has been investigated by extended X-ray absorption fine-structure spectroscopy. The analysis shows that with potassium doping an increased disorder in the iron layers is mainly related to the softening of the Fe-Fe bond. Information about the electronic structure of these materials has also been obtained by looking at the X-ray absorption near-edge structure spectra that point out the presence of holes in the Fe-3d/As-4p hybridized orbital of the BaFe(2)As(2)-based system.     

强关联效应下非磁性元素Ir掺杂的SmFeAsO电子结构理论研究

基于密度泛函理论, 采用广义梯度近似方法 (SGGA+U) 计算分析了SmOFeAs电子结构以及 Ir 掺杂对该体系晶体结构和电子结构的影响. 结果表明, 随着Ir的掺杂, SmOFeAs晶体结构中FeAs层与SmO层之间的耦合增强, 晶体内部所含的铁砷四面体随着Ir掺杂其畸变性程度逐步减小. Fe3d以及As4p杂化轨道对体系电子结构起主要影响作用. Ir掺杂所引入的电子使FeAs层的巡游电子增多、Fe3d轨道中的 d_z2轨道离域性增强. 当Ir掺杂量为20%时, 费米面处于电子态密度峰值附近, 费米面急剧变化使该体系的T_c值有所增高, 反映了体系费米能级移动与其超导电性的密切关联性. 计算的电子态密度与XPS所得价带谱实验结果一致, 进一步验证了采用SGGA+U方法其包含修正d轨道局域电子的库仑势, 使得计算结果与实验结果更加接近. 关键词： U')" href="#">GGA+U SmOFeAs 晶体结构 电子结构     

Quasiparticle scattering induced by charge doping of iron-pnictide superconductors probed by collective vortex pinning

Charge doping of iron-pnictide superconductors leads to collective pinning of flux vortices, whereas isovalent doping does not. Moreover, flux pinning in the charge-doped compounds is consistently described by the mean-free path fluctuations introduced by the dopant atoms, allowing for the extraction of the elastic quasiparticle scattering rate. The absence of scattering by dopant atoms in isovalently doped BaFe2(As(1-x)P(x))(2) is consistent with the observation of a linear temperature dependence of the low-temperature penetration depth in this material.     

Atomic scale design and control of cation distribution in hexagonal ferrite

Using a novel alternating target laser ablation deposition technique, Mn cations were placed in specific interstitial sites of BaFe12O19 thin films as opposed to being distributed throughout the unit cell as in conventional bulk materials. The distribution of Mn cations has been confirmed experimentally and predicted theoretically. As a result of site selection, the saturation magnetization increased 12%-22%, and the Néel temperature increased by 40-60 K compared to bulk materials. This technique implies a new methodology to design and process a new generation of ferrite, oxide, and alloy materials.     

Charge redistribution and a shortening of the Fe—As bond at the quantum critical point of SmO1–xFxFeAs

Many researchers have pointed out that there is a quantum critical point (QCP) in the F‐doped SmOFeAs system. In this paper, the electronic structure and local structure of the superconductive FeAs layer in SmO_1–xF_xFeAs as a function of the F‐doping concentration have been investigated using Fe and As K‐edge X‐ray absorption spectroscopy. Experiments performed on the X‐ray absorption near‐edge structure showed that in the vicinity of the QCP the intensity of the pre‐edge feature at the Fe‐edge decreases continuously, while there is a striking rise of the shoulder‐peak at the As edge, suggesting the occurrence of charge redistribution near the QCP. Further analysis on the As K‐edge extended X‐ray absorption fine structure demonstrated that the charge redistribution originates mostly from a shortening of the Fe—As bond at the QCP. An evident relationship between the mysterious QCP and the fundamental Fe—As bond was established, providing new insights on the interplay between QCP, charge dynamics and the local structural Fe—As bond in Fe‐based superconductors.     

Compare of the electronic structures of F- and Ir-doped SmFeAsO

The electronic structures of Fe-based superconductor SmFeAsO_1−xF_x and SmFe_1−yIr_yAsO are compared through X-ray photoemission spectroscopy in this study. With fluorine or iridium doping, the electronic structure and chemical environment of the SmFeAsO system were changed. The fluorine was doped at an oxygen site which introduced electrons to a reservoir Sm–O layer. The iridium was doped at an Fe site which introduced electrons to a conduction Fe–As layer directly. In a parent material SmFeAsO, the magnetic ordering corresponding to Fe3d in the low-spin state is suppressed by both fluorine and iridium doping through suppressing the magnetism of 3d itinerant electrons. Compared to fluorine doping, iridium doping affected superconductivity more significantly due to an iridium-induced disorder in FeAs layers.     

Electronic band structure and inter-atomic bonding in tetragonal BiOCuS as a parent phase for novel layered superconductors

Very recently, the tetragonal BiOCuS was declared as a new superconducting system with a Fe-oxypnictide-related structure. Here, based on first-principle FLAPW-GGA calculations, the structural parameters, electronic band structure, density of states and inter-atomic bonding picture for BiOCuS are investigated. Our results show that, distinct from related metallic-like FeAs systems, the BiOCuS phase behaves as an ionic semiconductor with the calculated indirect band gap at about 0.48 eV. The superconductivity for BiOCuS may be achieved only by doping of this phase. Our data demonstrate that as a result of hole doping, the [CuS] blocks become conducting owing to mixed Cu 3d + S 3p bands located near the Fermi level. For the hole doped BiOCuS the Fermi surface adopts a quasi-two-dimensional-like character, similarly to FeAs SCs.     

Segregation at the surface of an Au/Pd alloy exposed to CO

We use density functional theory (DFT) with the generalized gradient approximation (GGA) and the revised Perdew-Burke-Ernzerhoff (rPBE) functional, to study the surface composition of the (1 1 1) and (1 0 0) dilute Pd/Au alloy. We find that the energy of Pd atoms is lower when they substitute an Au atom in the bulk than when they substitute an Au atom in the surface layer, or when they are adsorbed on the surface. Whether they are in the surface layer or in the bulk, the Pd atoms interact very weakly with each other. CO adsorbs on the Pd atom in the surface layer and the energy of this complex is lower than that of CO in gas and Pd atom in the bulk. The interaction between the PdCO complexes formed when CO adsorbs on a Pd atom imbedded in the surface layer, is also negligible. We use these energies, equilibrium thermodynamics, and a simple lattice-gas model to examine the equilibrium composition of the surface layer, as a function of temperature, CO pressure and the Pd/Au ratio. We find that the surface Pd concentration for a nanoparticle of an Au/Pd alloy differs from that in a bulk sample. The difference is due mainly to the fact that in a nanoparticle the migration of Pd atoms to the surface depletes the bulk concentration while in a large sample; the bulk provides an infinite source of Pd atoms to populate the surface sites. This system is of interest because Pd/Au alloys are selective catalysts for vinyl acetate synthesis when the Pd concentration on the surface is very low.     

Ferromagnetism in defective yttria-stabilized zirconia

Significant research attention has been devoted to identifying and synthesizing new magnetic materials via doping of non-magnetic materials. The material defects offer an approach to stabilize ferromagnetism in non-magnetic materials such as oxygen-deficient HfO₂ and oxygen-deficient ZrO₂. In this study, we demonstrated room-temperature ferromagnetism via nitrogen ion implantation on yttria-stabilized zirconia (YSZ) single crystals. The results of structural and chemical analyses indicate the formation of a distinct surface layer through the implantation of nitrogen ions and potential oxygen vacancies. The lattice constant in this surface layer increased by 0.6% compared to the bulk value. Nitrogen ions were observed in this region, and their concentration was estimated to be 2.32 atoms per unit cell. In contrast to the lack of magnetic hysteresis in a YSZ single crystal, ferromagnetic hysteresis was observed in the ion-implanted YSZ crystals, owing to defects—nitrogen ions and oxygen vacancies in the surface layer.